How to use assertIsInstance method in pytest-benchmark

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test_restrict_isometry.py

Source:test_restrict_isometry.py

...15        space = rot2dOnR2(-1, maximum_frequency=10)16        17        subspace, mapping, _ = space.restrict(4)18        19        self.assertIsInstance(subspace, GSpace2D)20        self.assertEqual(subspace.fibergroup.order(), 4)21        22        self.check_restriction(space, 4)23    def test_restrict_rotations_to_trivial(self):24    25        space = rot2dOnR2(-1, maximum_frequency=10)26    27        subspace, mapping, _ = space.restrict(1)28    29        self.assertIsInstance(subspace, GSpace2D)30        self.assertEqual(subspace.fibergroup.order(), 1)31        self.check_restriction(space, 1)32    def test_restrict_flipsrotations(self):33    34        space = flipRot2dOnR2(-1, maximum_frequency=10)35        36        N=1037        for axis in range(13):38            axis = axis * np.pi / (13*N)39            assert axis <= np.pi / N40            subspace, mapping, _ = space.restrict((axis, N))41    42            self.assertIsInstance(subspace, GSpace2D)43            self.assertEqual(subspace.fibergroup.order(), 2 * N)44    45            self.check_restriction(space, (axis, N))46        47    def test_restrict_flipsrotations_to_rotations(self):48    49        space = flipRot2dOnR2(-1, maximum_frequency=10)50    51        subspace, mapping, _ = space.restrict((None, -1))52    53        self.assertIsInstance(subspace, GSpace2D)54        self.assertEqual(subspace.fibergroup.order(), -1)55        self.check_restriction(space, (None, -1))56    def test_restrict_flipsrotations_to_flips(self):57    58        space = flipRot2dOnR2(-1, maximum_frequency=10)59        for axis in range(13):60            axis = axis * np.pi/13.61            subspace, mapping, _ = space.restrict((axis, 1))62        63            self.assertIsInstance(subspace, GSpace2D)64            self.assertEqual(subspace.fibergroup.order(), 2)65            self.check_restriction(space, (axis, 1))66        67    def test_restrict_fliprotations_to_trivial(self):68    69        space = flipRot2dOnR2(-1, maximum_frequency=10)70    71        subspace, mapping, _ = space.restrict((None, 1))72    73        self.assertIsInstance(subspace, GSpace2D)74        self.assertEqual(subspace.fibergroup.order(), 1)75        76        self.check_restriction(space, (None, 1))77    def test_restrict_flips_to_trivial(self):78    79        space = flip2dOnR2()80    81        subspace, mapping, _ = space.restrict(1)82    83        self.assertIsInstance(subspace, GSpace2D)84        self.assertEqual(subspace.fibergroup.order(), 1)85        self.check_restriction(space, 1)86    ####################################################################################################################87    ###                         ########################################################################################88    ###     3D   isometries     ########################################################################################89    ###                         ########################################################################################90    ####################################################################################################################91    ####### SO(3) ######################################################################################################92    93    def test_restrict_3d_rotations_to_ico(self):94    95        space = rot3dOnR3(maximum_frequency=2)96    97        subspace, mapping, _ = space.restrict('ico')98    99        self.assertIsInstance(subspace, GSpace3D)100        self.assertIsInstance(subspace.fibergroup, Icosahedral)101    102        self.check_restriction(space, 'ico')103    def test_restrict_3d_rotations_to_octa(self):104        space = rot3dOnR3(maximum_frequency=2)105        subspace, mapping, _ = space.restrict('octa')106        self.assertIsInstance(subspace, GSpace3D)107        self.assertIsInstance(subspace.fibergroup, Octahedral)108        self.check_restriction(space, 'octa')109    def test_restrict_3d_rotations_to_2d_rotations(self):110    111        space = rot3dOnR3(maximum_frequency=2)112    113        for n in [-1, 1, 2, 4, 7]:114            sg_id = False, n115            116            subspace, mapping, _ = space.restrict(sg_id)117        118            self.assertIsInstance(subspace, GSpace3D)119            if n > 0:120                self.assertIsInstance(subspace.fibergroup, CyclicGroup)121            else:122                self.assertIsInstance(subspace.fibergroup, SO2)123            self.assertEqual(subspace.fibergroup.order(), n)124            self.check_restriction(space, sg_id)125    def test_restrict_3d_rotations_to_2d_rotations_reflections(self):126    127        space = rot3dOnR3(maximum_frequency=2)128    129        for n in [2, 4]:130            for axis in [0., np.pi/2, np.pi/4]:131                sg_id = axis, n132            133                subspace, mapping, _ = space.restrict(sg_id)134            135                self.assertIsInstance(subspace, GSpace3D)136                self.assertIsInstance(subspace.fibergroup, DihedralGroup)137                self.assertEqual(subspace.fibergroup.order(), 2*n)138            139                self.check_restriction(space, sg_id)140    def test_restrict_3d_rotations_to_2d_reflection(self):141    142        space = rot3dOnR3(maximum_frequency=2)143    144        for axis in [0., np.pi / 2, np.pi / 4]:145            sg_id = axis, 1146        147            subspace, mapping, _ = space.restrict(sg_id)148        149            self.assertIsInstance(subspace, GSpace3D)150            self.assertIsInstance(subspace.fibergroup, CyclicGroup)151            self.assertEqual(subspace.fibergroup.order(), 2)152        153            self.check_restriction(space, sg_id)154    ####### O(3) #######################################################################################################155    def test_restrict_3d_rotationinversion_so3(self):156        space = flipRot3dOnR3(maximum_frequency=2)157        sg_id = 'so3'158        159        subspace, mapping, _ = space.restrict(sg_id)160        self.assertIsInstance(subspace, GSpace3D)161        self.assertIsInstance(subspace.fibergroup, SO3)162        self.check_restriction(space, sg_id)163    164    def test_restrict_3d_rotationinversion_ico(self):165        space = flipRot3dOnR3(maximum_frequency=2)166        sg_id = False, 'ico'167    168        subspace, mapping, _ = space.restrict(sg_id)169    170        self.assertIsInstance(subspace, GSpace3D)171        self.assertIsInstance(subspace.fibergroup, Icosahedral)172    173        self.check_restriction(space, sg_id)174    def test_restrict_3d_rotationinversion_dih_o2(self):175        space = flipRot3dOnR3(maximum_frequency=2)176        177        for axis in [0., np.pi / 2, np.pi / 3, 2 * np.pi]:178            for n in [2, 4]:179                sg_id = (False, axis, n)180                subspace, mapping, _ = space.restrict(sg_id)181            182                self.assertIsInstance(subspace, GSpace3D)183                self.assertIsInstance(subspace.fibergroup, DihedralGroup)184            185                self.check_restriction(space, sg_id)186    def test_restrict_3d_rotationinversion_so2(self):187    188        space = flipRot3dOnR3(maximum_frequency=2)189        for n in [2, 4]:190            sg_id = (False, False, n)191            192            subspace, mapping, _ = space.restrict(sg_id)193            self.assertIsInstance(subspace, GSpace3D)194            self.assertIsInstance(subspace.fibergroup, CyclicGroup)195            self.check_restriction(space, sg_id)196        197    def test_restrict_3d_rotationinversion_flip(self):198    199        space = flipRot3dOnR3(maximum_frequency=2)200        for axis in [0., np.pi / 2, np.pi / 3, 2 * np.pi]:201        202            sg_id = (False, 2*axis, 1)203            204            subspace, mapping, _ = space.restrict(sg_id)205            self.assertIsInstance(subspace, GSpace3D)206            self.assertIsInstance(subspace.fibergroup, CyclicGroup)207            self.check_restriction(space, sg_id)208    def test_restrict_3d_rotationinversion_cone_o2(self):209    210        space = flipRot3dOnR3(maximum_frequency=2)211        for n in [2, 4]:212            # Cone aligned along Z axis213            # i.e., rotation along Z axis214            # on XY plane, mirror wrt Y axis (i.e. flip along X axis)215            sg_id = ('cone', 0., n)216            subspace, mapping, _ = space.restrict(sg_id)217            self.assertIsInstance(subspace, GSpace3D)218            self.assertIsInstance(subspace.fibergroup, DihedralGroup)219            self.check_restriction(space, sg_id)220            # Cone aligned along Z axis221            # i.e., rotation along Z axis222            # on XY plane, mirror wrt X axis (i.e. flip along Y axis)223            sg_id = ('cone', np.pi, n)224            subspace, mapping, _ = space.restrict(sg_id)225            self.assertIsInstance(subspace, GSpace3D)226            self.assertIsInstance(subspace.fibergroup, DihedralGroup)227            self.check_restriction(space, sg_id)228            xyz = space.fibergroup.element(229                (230                    0,231                    np.array([232                        np.sqrt(1./3.) * np.sin(np.pi*2/3),233                        np.sqrt(1./3.) * np.sin(np.pi*2/3),234                        np.sqrt(1./3.) * np.sin(np.pi*2/3),235                        np.cos(np.pi*2/3),236                    ])237                ),238                'Q'239            )240            for adj in [xyz, xyz@xyz, xyz @ space.fibergroup.inversion, xyz @ xyz @ space.fibergroup.inversion]:241                sg_id = ('cone', 0., n, adj)242                subspace, mapping, _ = space.restrict(sg_id)243        244                self.assertIsInstance(subspace, GSpace3D)245                self.assertIsInstance(subspace.fibergroup, DihedralGroup)246        247                self.check_restriction(space, sg_id)248    def test_restrict_3d_rotationinversion_mir(self):249    250        space = flipRot3dOnR3(maximum_frequency=2)251    252        # mirror wrt Y axis (i.e. flip along X axis)253        sg_id = ('cone', 0., 1)254        subspace, mapping, _ = space.restrict(sg_id)255    256        self.assertIsInstance(subspace, GSpace3D)257        self.assertIsInstance(subspace.fibergroup, CyclicGroup)258    259        self.check_restriction(space, sg_id)260        261        # mirror wrt X axis (i.e. flip along Y axis)262        sg_id = ('cone', np.pi, 1)263        subspace, mapping, _ = space.restrict(sg_id)264    265        self.assertIsInstance(subspace, GSpace3D)266        self.assertIsInstance(subspace.fibergroup, CyclicGroup)267    268        self.check_restriction(space, sg_id)269    270        xyz = space.fibergroup.element(271            (272                0,273                np.array([274                    np.sqrt(1. / 3.) * np.sin(np.pi * 2 / 3),275                    np.sqrt(1. / 3.) * np.sin(np.pi * 2 / 3),276                    np.sqrt(1. / 3.) * np.sin(np.pi * 2 / 3),277                    np.cos(np.pi * 2 / 3),278                    ])279            ),280            'Q'281        )282    283        for adj in [xyz, xyz @ xyz, xyz @ space.fibergroup.inversion, xyz @ xyz @ space.fibergroup.inversion]:284            sg_id = ('cone', 0., 1, adj)285            subspace, mapping, _ = space.restrict(sg_id)286        287            self.assertIsInstance(subspace, GSpace3D)288            self.assertIsInstance(subspace.fibergroup, CyclicGroup)289        290            self.check_restriction(space, sg_id)291    def test_restrict_3d_rotationinversion_fullcylinder_c2xo2(self):292        space = flipRot3dOnR3(maximum_frequency=2)293        for n in [2, 4]:294            sg_id = (True, True, n)295            subspace, mapping, _ = space.restrict(sg_id)296            self.assertIsInstance(subspace, GSpace3D)297            self.assertIsInstance(subspace.fibergroup, DirectProductGroup)298            self.assertIsInstance(subspace.fibergroup.G1, CyclicGroup) and subspace.fibergroup.order() == 2299            self.assertIsInstance(subspace.fibergroup.G2, DihedralGroup) and subspace.fibergroup.order() == 2*n300            self.check_restriction(space, sg_id)301    def test_restrict_3d_rotationinversion_cylinder_c2xso2(self):302        space = flipRot3dOnR3(maximum_frequency=2)303        for n in [2, 4]:304            sg_id = (True, False, n)305            subspace, mapping, _ = space.restrict(sg_id)306            self.assertIsInstance(subspace, GSpace3D)307            self.assertIsInstance(subspace.fibergroup, DirectProductGroup)308            self.assertIsInstance(subspace.fibergroup.G1, CyclicGroup) and subspace.fibergroup.order() == 2309            self.assertIsInstance(subspace.fibergroup.G2, CyclicGroup) and subspace.fibergroup.order() == n310            self.check_restriction(space, sg_id)311    def test_restrict_3d_rotationinversion_inv(self):312    313        space = flipRot3dOnR3(maximum_frequency=2)314    315        # Inversion wrt the origin316        sg_id = (True, False, 1)317        318        subspace, mapping, _ = space.restrict(sg_id)319        self.assertIsInstance(subspace, GSpace3D)320        self.assertIsInstance(subspace.fibergroup, CyclicGroup)321        self.check_restriction(space, sg_id)322    ####################################################################################################################323    def check_restriction(self, space: GSpace, subgroup_id):324        subspace, parent, child = space.restrict(subgroup_id)325        326        # rho = space.trivial_repr327        irreps = space.fibergroup.irreps()328        for rho in irreps:329            sub_rho = rho.restrict(subgroup_id)330            331            x = np.random.randn(1, rho.size, 3, 3, 3)332            333            for e in subspace.testing_elements:334                ...

species_test.py

Source:species_test.py

...40    def setUp(self):41        self.conformer = Conformer(smiles='CC')42        self.conformer_torsion_test = Conformer(smiles='CC#CC')43    def test_rmg_molecules(self):44        self.assertIsInstance(self.conformer.rmg_molecule,rmgpy.molecule.Molecule)45    def test_rdkit_mol(self):46        autotst_rdkit = self.conformer.get_rdkit_mol()47        self.assertIsInstance(autotst_rdkit,rdkit.Chem.rdchem.Mol)48    def test_ase_mol(self):49        autotst_ase_mol = self.conformer.get_ase_mol()50        self.assertIsInstance(autotst_ase_mol,ase.Atoms)51    def test_get_molecules(self):52        autotst_rdkit, autotst_ase_mol = self.conformer.get_molecules()53        self.assertIsInstance(autotst_rdkit,rdkit.Chem.rdchem.Mol)54        self.assertIsInstance(autotst_ase_mol,ase.Atoms)55    def test_get_bonds(self):56        bonds = self.conformer.get_bonds()57        self.assertIsInstance(bonds,list)58        self.assertIsInstance(bonds[0],Bond)59        self.assertEquals(len(bonds),7)60    def test_get_angles(self):61        angles = self.conformer.get_angles()62        self.assertIsInstance(angles,list)63        self.assertIsInstance(angles[0],Angle)64        self.assertEquals(len(angles),12)65    def test_get_torsions(self):66        torsions = self.conformer_torsion_test.get_torsions()67        self.assertIsInstance(torsions,list)68        self.assertEquals(len(torsions), 1)69        torsion = torsions[0]70        self.assertIsInstance(torsion, Torsion)71        self.assertEquals(len(torsion.center_atoms),2)72        self.assertEquals(torsion.mask.count(True),4)73    def test_get_cistrans(self):74        cistrans = self.conformer.get_cistrans()75        self.assertIsInstance(cistrans,list)76        self.assertEquals(len(cistrans),0)77    def test_get_chiralcenters(self):78        chiralcenters = self.conformer.get_chiral_centers()79        self.assertIsInstance(chiralcenters,list)80        self.assertEquals(len(chiralcenters),0)81    def test_get_geometries(self):82        geometries = self.conformer.get_geometries()83        self.assertIsInstance(geometries,tuple)84        self.assertIsInstance(geometries[0],list)85        self.assertIsInstance(geometries[0][0],Bond)86        self.assertIsInstance(geometries[1],list)87        self.assertIsInstance(geometries[1][0],Angle)88        self.assertIsInstance(geometries[2],list)89        self.assertIsInstance(geometries[2][0],Torsion)90        self.assertIsInstance(geometries[3],list)91        self.assertIsInstance(geometries[4],list)92    def test_calculate_symmetry_number(self):93        species_to_test = {94            "CC" : 18.0,95            96        }97        self.assertEquals(self.conformer.calculate_symmetry_number(), 18.0)98    def test_get_xyz_block(self):99        xyz_block = self.conformer.get_xyz_block()100        positions = self.conformer.ase_molecule.arrays["positions"]101        for n in range(len(positions)):102            self.assertTrue((np.array([float(x) for x in xyz_block.split('\n')[n].split()[1:]]) == positions[n]).all())103class TestSpecies(unittest.TestCase):104    def setUp(self):105        self.species = Species(smiles=["CC"])106    def test_generate_structures(self):107        self.assertIsInstance(self.species.generate_structures(),dict)108        self.assertIsInstance(list(self.species.generate_structures().values())[0][0],Conformer)109if __name__ == "__main__":...

deps_cpp_info_test.py

Source:deps_cpp_info_test.py

...10        cpp_info.includedirs = ["include1"]11        deps_cpp_info.add("pkg", DepCppInfo(cpp_info))12        info_for_package = deps_cpp_info["pkg"]13        # Documented as list for 'self.cpp_info' object14        self.assertIsInstance(info_for_package.includedirs, list)15        self.assertIsInstance(info_for_package.libdirs, list)16        self.assertIsInstance(info_for_package.resdirs, list)17        self.assertIsInstance(info_for_package.bindirs, list)18        self.assertIsInstance(info_for_package.builddirs, list)19        self.assertIsInstance(info_for_package.libs, list)20        self.assertIsInstance(info_for_package.defines, list)21        self.assertIsInstance(info_for_package.cflags, list)22        self.assertIsInstance(info_for_package.cppflags, list)23        self.assertIsInstance(info_for_package.cxxflags, list)24        self.assertIsInstance(info_for_package.sharedlinkflags, list)25        self.assertIsInstance(info_for_package.exelinkflags, list)26        self.assertIsInstance(info_for_package.frameworks, list)27        self.assertIsInstance(info_for_package.frameworkdirs, list)28        self.assertIsInstance(info_for_package.rootpath, six.string_types)29        self.assertIsInstance(info_for_package.name, six.string_types)30        self.assertIsInstance(info_for_package.system_libs, list)31        self.assertIsInstance(info_for_package.build_modules, dict)32        self.assertIsInstance(info_for_package.components, dict)33        # Documented as list for `deps_cpp_info["pkg"]`34        self.assertIsInstance(info_for_package.include_paths, list)35        self.assertIsInstance(info_for_package.lib_paths, list)36        self.assertIsInstance(info_for_package.bin_paths, list)37        self.assertIsInstance(info_for_package.build_paths, list)38        self.assertIsInstance(info_for_package.res_paths, list)39        self.assertIsInstance(info_for_package.framework_paths, list)40        self.assertIsInstance(info_for_package.build_modules_paths, dict)41        self.assertIsInstance(info_for_package.get_name("generator"), six.string_types)42        self.assertIsInstance(info_for_package.version, six.string_types)...

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